Henryin

ID: ALA5271596

Max Phase: Preclinical

Molecular Formula: C22H32O6

Molecular Weight: 392.49

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(COC(C)=O)[C@@H]2CC[C@H]1[C@H]3O

Standard InChI:  InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17-,19-,21+,22+/m1/s1

Standard InChI Key:  FWBSIMCZPHJUNZ-SPYHJPNNSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5271596

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.49

Molecular Weight (Monoisotopic): 392.2199

AlogP: 1.61

#Rotatable Bonds: 2

Polar Surface Area: 104.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.86

CX Basic pKa: ┄

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: 3.22

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature